6-[(1S,5R)-3-[[2-(2,4-dichloro-5-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide

C26H28Cl2F4N4O3 — CID 87334039

About 6-[(1S,5R)-3-[[2-(2,4-dichloro-5-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide

6-[(1S,5R)-3-[[2-(2,4-dichloro-5-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide (PubChem CID 87334039) has the molecular formula C26H28Cl2F4N4O3 and a molecular weight of 591.43 g/mol. Its IUPAC name is 6-[(1S,5R)-3-[[2-(2,4-dichloro-5-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(1S,5R)-3-[[2-(2,4-dichloro-5-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 87334039
• Molecular Formula: C26H28Cl2F4N4O3
• Molecular Weight: 591.43 g/mol
• Exact Mass: 590.15
• IUPAC Name: 6-[(1S,5R)-3-[[2-(2,4-dichloro-5-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide
• SMILES: C[C@H](NC(=O)c1ccc(N2[C@@H]3CC[C@H]2CC(NC(=O)C(C)(C)Oc2cc(F)c(Cl)cc2Cl)C3)nc1)C(F)(F)F
• InChI: InChI=1S/C26H28Cl2F4N4O3/c1-13(26(30,31)32)34-23(37)14-4-7-22(33-12-14)36-16-5-6-17(36)9-15(8-16)35-24(38)25(2,3)39-21-11-20(29)18(27)10-19(21)28/h4,7,10-13,15-17H,5-6,8-9H2,1-3H3,(H,34,37)(H,35,38)/t13-,15?,16-,17+/m0/s1
• InChIKey: OYADBCCHFIARHG-LNRIEFBSSA-N
• XLogP: 5.68
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.43
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,5R)-3-[[2-(2,4-dichloro-5-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide?

The IUPAC name of 6-[(1S,5R)-3-[[2-(2,4-dichloro-5-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide (CID 87334039) is 6-[(1S,5R)-3-[[2-(2,4-dichloro-5-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[(1S,5R)-3-[[2-(2,4-dichloro-5-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide?

The canonical SMILES for 6-[(1S,5R)-3-[[2-(2,4-dichloro-5-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide is C[C@H](NC(=O)c1ccc(N2[C@@H]3CC[C@H]2CC(NC(=O)C(C)(C)Oc2cc(F)c(Cl)cc2Cl)C3)nc1)C(F)(F)F.

What is the InChIKey of 6-[(1S,5R)-3-[[2-(2,4-dichloro-5-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide?

The InChIKey is OYADBCCHFIARHG-LNRIEFBSSA-N. The full InChI is InChI=1S/C26H28Cl2F4N4O3/c1-13(26(30,31)32)34-23(37)14-4-7-22(33-12-14)36-16-5-6-17(36)9-15(8-16)35-24(38)25(2,3)39-21-11-20(29)18(27)10-19(21)28/h4,7,10-13,15-17H,5-6,8-9H2,1-3H3,(H,34,37)(H,35,38)/t13-,15?,16-,17+/m0/s1.

What are the key properties of 6-[(1S,5R)-3-[[2-(2,4-dichloro-5-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide?

6-[(1S,5R)-3-[[2-(2,4-dichloro-5-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide has a molecular weight of 591.43 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S,5R)-3-[[2-(2,4-dichloro-5-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 87334039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).